6-oxo-1,6-dihydropyridazine-3-carboxylic acid hydrate

• ChemBase ID: 79067
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: n1c(C(=O)O)ccc(=O)[nH]1.O
• Canonical SMILES: OC(=O)c1ccc(=O)[nH]n1.O
• InChI: InChI=1S/C5H4N2O3.H2O/c8-4-2-1-3(5(9)10)6-7-4;/h1-2H,(H,7,8)(H,9,10);1H2
• InChIKey: DZCBVXKRERSHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridazine-3-carboxylic acid hydrate
• IUPAC Traditional name: 6-oxo-1H-pyridazine-3-carboxylic acid hydrate
• Synonyms: 1,6-Dihydro-6-oxopyridazine-3-carboxylic acid monohydrate

Database IDs

• CAS Number: 306934-80-5
• MDL Number: MFCD02090600
• PubChem SID: 162043830
• PubChem CID: 2774651

CALCULATED PROPERTIES

• Acid pKa: 2.6863246
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0752273
• LogD (pH = 7.4): -3.8396258
• Log P: -0.33730346
• Molar Refractivity: 32.2323 cm^3
• Polarizability: 11.6162 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246-247°C

Safety Information

• Storage Warning: Irritant